Summary

IMPPAT Phytochemical identifier: IMPHY000738

Phytochemical name: Glucobarbarin

Synonymous chemical names:
(2s)-glucobarbarin, glucobarbarin

External chemical identifiers:
CID:46173883, ChEBI:81001

---

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](SC(=NOS(=O)(=O)O)CC(c2ccccc2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C15H21NO10S2/c17-7-10-12(19)13(20)14(21)15(25-10)27-11(16-26-28(22,23)24)6-9(18)8-4-2-1-3-5-8/h1-5,9-10,12-15,17-21H,6-7H2,(H,22,23,24)/t9?,10-,12-,13+,14-,15+/m1/s1

InChIKey:
GAPDDBFHNYHZIS-LNUNAXHXSA-N

DeepSMILES:
OC[C@H]O[C@@H]SC=NOS=O)=O)O))))CCcccccc6))))))O)))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC(=NOS(=O)(=O)O)S[C@@H](C)OC, CO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
N=C(CCc1ccccc1)SC1CCCCO1

Scaffold Graph/Node level:
NC(CCC1CCCCC1)SC1CCCCO1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Amino acids and Peptides

NP Classifier Superclass: Amino acid glycosides

NP Classifier Class: Glucosinolates

NP-Likeness score: 1.036

---

Chemical structure download